ChemSpider 2D Image | 3-Methyl-1-[3-(trifluoromethyl)phenyl]-2-butanamine | C12H16F3N

3-Methyl-1-[3-(trifluoromethyl)phenyl]-2-butanamine

  • Molecular FormulaC12H16F3N
  • Average mass231.257 Da
  • Monoisotopic mass231.123489 Da
  • ChemSpider ID2318762

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-Methyl-1-[3-(trifluormethyl)phenyl]-2-butanamin [German] [ACD/IUPAC Name]
3-Methyl-1-[3-(trifluoromethyl)phenyl]-2-butanamine [ACD/IUPAC Name]
3-Méthyl-1-[3-(trifluorométhyl)phényl]-2-butanamine [French] [ACD/IUPAC Name]
Benzeneethanamine, α-(1-methylethyl)-3-(trifluoromethyl)- [ACD/Index Name]
3-METHYL-1-[3-(TRIFLUOROMETHYL)PHENYL]BUTAN-2-AMINE
74051-24-4 [RN]
MFCD01708086
Phenethylamine, α-isopropyl-m-trifluoromethyl-
α-Isopropyl-m-trifluoromethylphenethylamine

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 248.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.6±3.0 kJ/mol
    Flash Point: 106.4±10.6 °C
    Index of Refraction: 1.466
    Molar Refractivity: 58.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.26
    ACD/LogD (pH 5.5): 0.41
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.58
    ACD/LogD (pH 7.4): 1.09
    ACD/BCF (pH 7.4): 1.06
    ACD/KOC (pH 7.4): 7.54
    Polar Surface Area: 26 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 28.4±3.0 dyne/cm
    Molar Volume: 209.7±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0288  (Modified Grain method)
    Subcooled liquid VP: 0.038 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  243.8
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.736 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.595E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -3.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3255
   Biowin2 (Non-Linear Model)     :   0.0140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1247  (months      )
   Biowin4 (Primary Survey Model) :   3.2144  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0138
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0190
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.07 Pa (0.038 mm Hg)
  Log Koa (Koawin est  ): 6.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.92E-007 
       Octanol/air (Koa) model:  1.55E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.14E-005 
       Mackay model           :  4.74E-005 
       Octanol/air (Koa) model:  0.000124 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.8985 E-12 cm3/molecule-sec
      Half-Life =     0.335 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.024 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.44E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.414E+004
      Log Koc:  4.383 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.093 (BCF = 123.8)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      55.51  hours   (2.313 days)
    Half-Life from Model Lake :      733.1  hours   (30.55 days)

 Removal In Wastewater Treatment:
    Total removal:              17.04  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.07  percent
    Total to Air:                0.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.243           8.05         1000       
   Water     13.2            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  1.58            1.3e+004     0          
     Persistence Time: 1.58e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement